![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty |
Scale factor | How many | Source | |
---|---|---|---|
Molecules | Vibrations | ||
0.966 ± 0.018 | 66 | 214 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1395 | 1360 | 0.974 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 346 | 346 | 1.001 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1144 | 1133 | 0.990 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 153 | 158 | 1.034 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2048 | 1987 | 0.970 | 5 | 5 |
C2 | Carbon diatomic | 1 | Σg | 1849 | 1827 | 0.989 | 6 | 6 |
SiH | Silylidyne | 1 | Σ | 2034 | 1971 | 0.969 | 7 | 7 |
CN | Cyano radical | 1 | Σ | 2117 | 2042 | 0.965 | 8 | 8 |
N2 | Nitrogen diatomic | 1 | Σg | 2347 | 2330 | 0.993 | 9 | 9 |
P2 | Phosphorus diatomic | 1 | Σg | 774 | 775 | 1.002 | 10 | 10 |
OH | Hydroxyl radical | 1 | Σ | 3733 | 3570 | 0.956 | 11 | 11 |
LiO | lithium oxide | 1 | Σ | 814 | 799 | 0.982 | 12 | 12 |
CO | Carbon monoxide | 1 | Σ | 2156 | 2143 | 0.994 | 13 | 13 |
NaO | sodium monoxide | 1 | Σ | 492 | 14 | 14 | ||
MgO | magnesium oxide | 1 | Σ | 798 | 775 | 0.972 | 15 | 15 |
SiO | Silicon monoxide | 1 | Σ | 1232 | 1230 | 0.998 | 16 | 16 |
HS | Mercapto radical | 1 | Σ | 2700 | 2599 | 0.962 | 17 | 17 |
SO | Sulfur monoxide | 1 | Σ | 1153 | 1138 | 0.987 | 18 | 18 |
S2 | Sulfur diatomic | 1 | Σg | 718 | 720 | 1.003 | 19 | 19 |
HF | Hydrogen fluoride | 1 | Σ | 4178 | 3961 | 0.948 | 20 | 20 |
LiF | lithium fluoride | 1 | Σ | 905 | 896 | 0.990 | 21 | 21 |
NF | nitrogen fluoride | 1 | Σ | 1153 | 1123 | 0.974 | 22 | 22 |
F2 | Fluorine diatomic | 1 | Σg | 924 | 894 | 0.968 | 23 | 23 |
NaF | sodium fluoride | 1 | Σ | 558 | 529 | 0.947 | 24 | 24 |
AlF | Aluminum monofluoride | 1 | Σ | 796 | 793 | 0.996 | 25 | 25 |
SF | Monosulfur monofluoride | 1 | Σ | 841 | 829 | 0.985 | 26 | 26 |
HCl | Hydrogen chloride | 1 | Σ | 3007 | 2886 | 0.960 | 27 | 27 |
LiCl | lithium chloride | 1 | Σ | 640 | 634 | 0.990 | 28 | 28 |
ClF | Chlorine monofluoride | 1 | Σ | 777 | 773 | 0.996 | 29 | 29 |
NaCl | Sodium Chloride | 1 | Σ | 355 | 361 | 1.016 | 30 | 30 |
Cl2 | Chlorine diatomic | 1 | Σg | 550 | 554 | 1.008 | 31 | 31 |
BeH2 | beryllium dihydride | 2 | Σu | 2243 | 2159 | 0.963 | 32 | 32 |
3 | Πu | 717 | 698 | 0.974 | 32 | 33 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1632 | 1572 | 0.963 | 33 | 34 |
3 | Πu | 435 | 440 | 1.011 | 33 | 35 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3434 | 3312 | 0.964 | 34 | 36 |
2 | Σ | 2116 | 2089 | 0.987 | 34 | 37 | ||
3 | Π | 721 | 712 | 0.987 | 34 | 38 | ||
H2O | Water | 1 | A1 | 3835 | 3657 | 0.954 | 35 | 39 |
2 | A1 | 1669 | 1595 | 0.956 | 35 | 40 | ||
3 | B2 | 3937 | 3756 | 0.954 | 35 | 41 | ||
CO2 | Carbon dioxide | 1 | Σg | 1347 | 1333 | 0.990 | 36 | 42 |
2 | Σu | 2392 | 2349 | 0.982 | 36 | 43 | ||
3 | Πu | 665 | 667 | 1.003 | 36 | 44 | ||
N2O | Nitrous oxide | 1 | Σ | 2282 | 2224 | 0.975 | 37 | 45 |
2 | Σ | 1300 | 1285 | 0.989 | 37 | 46 | ||
3 | Π | 603 | 589 | 0.977 | 37 | 47 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2727 | 2615 | 0.959 | 38 | 48 |
2 | A1 | 1209 | 1183 | 0.978 | 38 | 49 | ||
3 | B2 | 2743 | 2626 | 0.958 | 38 | 50 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1168 | 1151 | 0.985 | 39 | 51 |
2 | A1 | 518 | 518 | 0.999 | 39 | 52 | ||
3 | B2 | 1388 | 1362 | 0.981 | 39 | 53 | ||
CS2 | Carbon disulfide | 1 | Σg | 668 | 658 | 0.985 | 40 | 54 |
2 | Σu | 1558 | 1535 | 0.985 | 40 | 55 | ||
3 | Πu | 400 | 397 | 0.991 | 40 | 56 | ||
CF2 | Difluoromethylene | 1 | A1 | 1257 | 1225 | 0.974 | 41 | 57 |
2 | A1 | 674 | 667 | 0.990 | 41 | 58 | ||
3 | B2 | 1162 | 1114 | 0.959 | 41 | 59 | ||
FNO | Nitrosyl fluoride | 1 | A' | 1851 | 1844 | 0.996 | 42 | 60 |
2 | A' | 806 | 766 | 0.951 | 42 | 61 | ||
3 | A' | 551 | 520 | 0.944 | 42 | 62 | ||
HOCl | hypochlorous acid | 1 | A' | 3810 | 3609 | 0.947 | 43 | 63 |
2 | A' | 1282 | 1239 | 0.966 | 43 | 64 | ||
3 | A' | 733 | 724 | 0.988 | 43 | 65 | ||
BH3 | boron trihydride | 2 | A2" | 1159 | 1148 | 0.990 | 44 | 66 |
3 | E' | 2695 | 2602 | 0.965 | 44 | 67 | ||
4 | E' | 1222 | 1197 | 0.980 | 44 | 68 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1942 | 1900 | 0.979 | 45 | 69 |
2 | A2" | 715 | 698 | 0.976 | 45 | 70 | ||
3 | E' | 1946 | 1883 | 0.967 | 45 | 71 | ||
4 | E' | 793 | 783 | 0.987 | 45 | 72 | ||
C2H2 | Acetylene | 1 | Σg | 3500 | 3374 | 0.964 | 46 | 73 |
2 | Σg | 2003 | 1974 | 0.985 | 46 | 74 | ||
3 | Σu | 3410 | 3289 | 0.965 | 46 | 75 | ||
4 | Πg | 581 | 612 | 1.054 | 46 | 76 | ||
5 | Πu | 747 | 730 | 0.977 | 46 | 77 | ||
SiH3 | Silyl radical | 1 | A1 | 2221 | 2136 | 0.962 | 47 | 78 |
2 | A1 | 776 | 728 | 0.938 | 47 | 79 | ||
3 | E | 2256 | 2185 | 0.969 | 47 | 80 | ||
4 | E | 942 | 922 | 0.979 | 47 | 81 | ||
PH3 | Phosphine | 1 | A1 | 2418 | 2323 | 0.961 | 48 | 82 |
2 | A1 | 1023 | 992 | 0.970 | 48 | 83 | ||
3 | E | 2427 | 2328 | 0.959 | 48 | 84 | ||
4 | E | 1147 | 1118 | 0.975 | 48 | 85 | ||
P4 | Phosphorus tetramer | 1 | A1 | 612 | 601 | 0.981 | 49 | 86 |
2 | E | 369 | 361 | 0.978 | 49 | 87 | ||
3 | T2 | 463 | 467 | 1.007 | 49 | 88 | ||
H2CO | Formaldehyde | 1 | A1 | 2927 | 2782 | 0.950 | 50 | 89 |
2 | A1 | 1781 | 1746 | 0.980 | 50 | 90 | ||
3 | A1 | 1543 | 1500 | 0.972 | 50 | 91 | ||
4 | B1 | 1192 | 1167 | 0.979 | 50 | 92 | ||
5 | B2 | 2994 | 2843 | 0.950 | 50 | 93 | ||
6 | B2 | 1274 | 1249 | 0.980 | 50 | 94 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3803 | 3599 | 0.946 | 51 | 95 |
2 | A | 1437 | 1402 | 0.976 | 51 | 96 | ||
3 | A | 913 | 877 | 0.960 | 51 | 97 | ||
4 | A | 363 | 371 | 1.022 | 51 | 98 | ||
5 | B | 3802 | 3608 | 0.949 | 51 | 99 | ||
6 | B | 1324 | 1266 | 0.956 | 51 | 100 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3085 | 2971 | 0.963 | 52 | 101 |
2 | A1 | 1500 | 1456 | 0.970 | 52 | 102 | ||
3 | A1 | 1069 | 1059 | 0.991 | 52 | 103 | ||
4 | B1 | 1007 | 990 | 0.983 | 52 | 104 | ||
5 | B2 | 3175 | 3025 | 0.953 | 52 | 105 | ||
6 | B2 | 1003 | 991 | 0.988 | 52 | 106 | ||
H2S2 | Disulfane | 1 | A | 2678 | 2556 | 0.954 | 53 | 107 |
2 | A | 897 | 882 | 0.983 | 53 | 108 | ||
3 | A | 519 | 515 | 0.992 | 53 | 109 | ||
4 | A | 436 | 417 | 0.957 | 53 | 110 | ||
5 | B | 2680 | 2559 | 0.955 | 53 | 111 | ||
6 | B | 897 | 878 | 0.979 | 53 | 112 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 900 | 888 | 0.986 | 54 | 113 |
2 | A2" | 698 | 691 | 0.990 | 54 | 114 | ||
3 | E' | 1492 | 1449 | 0.971 | 54 | 115 | ||
4 | E' | 484 | 480 | 0.993 | 54 | 116 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 696 | 690 | 0.992 | 55 | 117 |
2 | A2" | 301 | 297 | 0.988 | 55 | 118 | ||
3 | E' | 964 | 935 | 0.970 | 55 | 119 | ||
4 | E' | 244 | 263 | 1.077 | 55 | 120 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 766 | 752 | 0.981 | 56 | 121 |
2 | A1 | 546 | 529 | 0.970 | 56 | 122 | ||
3 | A1 | 339 | 328 | 0.967 | 56 | 123 | ||
4 | B1 | 337 | 328 | 0.974 | 56 | 124 | ||
5 | B2 | 737 | 702 | 0.953 | 56 | 125 | ||
6 | B2 | 443 | 442 | 0.998 | 56 | 126 | ||
CH4 | Methane | 1 | A1 | 3035 | 2917 | 0.961 | 57 | 127 |
2 | E | 1570 | 1534 | 0.977 | 57 | 128 | ||
3 | T2 | 3155 | 3019 | 0.957 | 57 | 129 | ||
4 | T2 | 1344 | 1306 | 0.971 | 57 | 130 | ||
SiH4 | Silane | 1 | A1 | 2252 | 2187 | 0.971 | 58 | 131 |
2 | E | 985 | 975 | 0.990 | 58 | 132 | ||
3 | T2 | 2262 | 2191 | 0.969 | 58 | 133 | ||
4 | T2 | 932 | 914 | 0.981 | 58 | 134 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3078 | 2966 | 0.964 | 59 | 135 |
2 | A1 | 1386 | 1355 | 0.978 | 59 | 136 | ||
3 | A1 | 746 | 732 | 0.981 | 59 | 137 | ||
4 | E | 3180 | 3042 | 0.956 | 59 | 138 | ||
5 | E | 1494 | 1455 | 0.974 | 59 | 139 | ||
6 | E | 1032 | 1015 | 0.984 | 59 | 140 | ||
C2H4 | Ethylene | 1 | Ag | 3158 | 3026 | 0.958 | 60 | 141 |
2 | Ag | 1672 | 1623 | 0.971 | 60 | 142 | ||
3 | Ag | 1369 | 1342 | 0.980 | 60 | 143 | ||
4 | Au | 1048 | 1023 | 0.976 | 60 | 144 | ||
5 | B1u | 3141 | 2989 | 0.951 | 60 | 145 | ||
6 | B1u | 1478 | 1444 | 0.977 | 60 | 146 | ||
7 | B2g | 943 | 940 | 0.997 | 60 | 147 | ||
8 | B2u | 3249 | 3105 | 0.956 | 60 | 148 | ||
9 | B2u | 822 | 826 | 1.005 | 60 | 149 | ||
10 | B3g | 3223 | 3086 | 0.957 | 60 | 150 | ||
11 | B3g | 1242 | 1217 | 0.980 | 60 | 151 | ||
12 | B3u | 966 | 949 | 0.982 | 60 | 152 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1153 | 1122 | 0.973 | 61 | 153 |
2 | A1 | 407 | 401 | 0.986 | 61 | 154 | ||
3 | A1 | 173 | 176 | 1.018 | 61 | 155 | ||
5 | B2 | 738 | 728 | 0.986 | 61 | 156 | ||
6 | B2 | 292 | 289 | 0.989 | 61 | 157 | ||
7 | E | 937 | 917 | 0.978 | 61 | 158 | ||
8 | E | 500 | 512 | 1.023 | 61 | 159 | ||
9 | E | 97 | 104 | 1.075 | 61 | 160 | ||
CH2CCH2 | allene | 1 | A1 | 1082 | 3015 | 2.786 | 62 | 161 |
8 | E | 1488 | 3086 | 2.074 | 62 | 162 | ||
9 | E | 1018 | 999 | 0.982 | 62 | 163 | ||
10 | E | 856 | 841 | 0.982 | 62 | 164 | ||
11 | E | 350 | 355 | 1.015 | 62 | 165 | ||
C2H4O | Ethylene oxide | 1 | A1 | 3116 | 3006 | 0.965 | 63 | 166 |
2 | A1 | 1549 | 1467 | 0.947 | 63 | 167 | ||
3 | A1 | 1300 | 1267 | 0.975 | 63 | 168 | ||
4 | A1 | 1159 | 1146 | 0.989 | 63 | 169 | ||
5 | A1 | 899 | 857 | 0.953 | 63 | 170 | ||
6 | A2 | 3196 | 3063 | 0.959 | 63 | 171 | ||
7 | A2 | 1175 | 1050 | 0.893 | 63 | 172 | ||
8 | A2 | 1051 | 1020 | 0.971 | 63 | 173 | ||
9 | B1 | 3211 | 3065 | 0.955 | 63 | 174 | ||
10 | B1 | 1174 | 1146 | 0.976 | 63 | 175 | ||
11 | B1 | 813 | 797 | 0.981 | 63 | 176 | ||
12 | B2 | 3108 | 3006 | 0.967 | 63 | 177 | ||
13 | B2 | 1511 | 1459 | 0.965 | 63 | 178 | ||
14 | B2 | 1157 | 1159 | 1.002 | 63 | 179 | ||
15 | B2 | 851 | 824 | 0.969 | 63 | 180 | ||
H2SO4 | Sulfuric acid | 1 | A | 3807 | 3563 | 0.936 | 64 | 181 |
2 | A | 1250 | 1216 | 0.973 | 64 | 182 | ||
3 | A | 1178 | 1136 | 0.965 | 64 | 183 | ||
4 | A | 849 | 831 | 0.979 | 64 | 184 | ||
5 | A | 552 | 548 | 0.994 | 64 | 185 | ||
6 | A | 443 | 422 | 0.951 | 64 | 186 | ||
7 | A | 381 | 379 | 0.993 | 64 | 187 | ||
8 | A | 246 | 224 | 0.912 | 64 | 188 | ||
9 | B | 3803 | 3567 | 0.938 | 64 | 189 | ||
10 | B | 1506 | 1452 | 0.964 | 64 | 190 | ||
11 | B | 1194 | 1157 | 0.969 | 64 | 191 | ||
12 | B | 909 | 882 | 0.970 | 64 | 192 | ||
13 | B | 562 | 558 | 0.993 | 64 | 193 | ||
14 | B | 503 | 506 | 1.007 | 64 | 194 | ||
15 | B | 332 | 288 | 0.867 | 64 | 195 | ||
C2H6 | Ethane | 1 | A1g | 3040 | 2954 | 0.972 | 65 | 196 |
2 | A1g | 1427 | 1388 | 0.973 | 65 | 197 | ||
3 | A1g | 1013 | 995 | 0.982 | 65 | 198 | ||
4 | A1u | 306 | 289 | 0.943 | 65 | 199 | ||
5 | A2u | 3039 | 2896 | 0.953 | 65 | 200 | ||
6 | A2u | 1407 | 1379 | 0.980 | 65 | 201 | ||
7 | Eg | 3099 | 2969 | 0.958 | 65 | 202 | ||
8 | Eg | 1511 | 1468 | 0.971 | 65 | 203 | ||
9 | Eg | 1225 | 1190 | 0.972 | 65 | 204 | ||
10 | Eu | 3122 | 2985 | 0.956 | 65 | 205 | ||
11 | Eu | 1513 | 1469 | 0.971 | 65 | 206 | ||
12 | Eu | 820 | 822 | 1.002 | 65 | 207 |
![]() |
100 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
80 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
60 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
40 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
20 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
0 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
0.70 | 0.75 | 0.80 | 0.85 | 0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | ||||||||||||||||||||||||||||||
Ratio of experimental frequency to calculated frequency |